Figure 2.

Calculated lattice constants and metal–oxygen distances for the M₂(dobdc) series with PBE, optB88-vdW, optB86b-vdW, vdW-DF2, rev-vdW-DF2, PBE-D2, PBE-D3, PBE-D3 BJ, and M06-L. The primitive cell used for the calculations was converted to a conventional cell to compare with experiment (Mg NPD at 20 K,⁸⁹ Mn XRD,³¹ Fe NPD at 9 K,²⁴ Co XRD at 368 K,²⁶ Ni XRD at 295 K,²⁷ Cu XRD at 100 K,⁷⁶ and NPD at 10 K⁴³). The apical and basal M–O distances are shown in Figure 1.